2-(2-fluoro-4-propan-2-ylphenyl)benzonitrile

C16H14FN — CID 58431362

IUPAC2-(2-fluoro-4-propan-2-ylphenyl)benzonitrile
SMILESCC(C)c1ccc(-c2ccccc2C#N)c(F)c1
InChIInChI=1S/C16H14FN/c1-11(2)12-7-8-15(16(17)9-12)14-6-4-3-5-13(14)10-18/h3-9,11H,1-2H3
InChIKeyCZGDDNZVIKRYTQ-UHFFFAOYSA-N
MW239.29 g/mol
LogP4.49
Rot. Bonds2

About 2-(2-fluoro-4-propan-2-ylphenyl)benzonitrile

2-(2-fluoro-4-propan-2-ylphenyl)benzonitrile (PubChem CID 58431362) has the molecular formula C16H14FN and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-(2-fluoro-4-propan-2-ylphenyl)benzonitrile.

Molecular Properties

Compound Name2-(2-fluoro-4-propan-2-ylphenyl)benzonitrile
PubChem CID58431362
Molecular FormulaC16H14FN
Molecular Weight239.29 g/mol
Exact Mass239.11
IUPAC Name2-(2-fluoro-4-propan-2-ylphenyl)benzonitrile
SMILESCC(C)c1ccc(-c2ccccc2C#N)c(F)c1
InChIInChI=1S/C16H14FN/c1-11(2)12-7-8-15(16(17)9-12)14-6-4-3-5-13(14)10-18/h3-9,11H,1-2H3
InChIKeyCZGDDNZVIKRYTQ-UHFFFAOYSA-N
XLogP4.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-propan-2-ylphenyl)benzonitrile?
The IUPAC name of 2-(2-fluoro-4-propan-2-ylphenyl)benzonitrile (CID 58431362) is 2-(2-fluoro-4-propan-2-ylphenyl)benzonitrile.
What is the SMILES notation for 2-(2-fluoro-4-propan-2-ylphenyl)benzonitrile?
The canonical SMILES for 2-(2-fluoro-4-propan-2-ylphenyl)benzonitrile is CC(C)c1ccc(-c2ccccc2C#N)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-propan-2-ylphenyl)benzonitrile?
The InChIKey is CZGDDNZVIKRYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN/c1-11(2)12-7-8-15(16(17)9-12)14-6-4-3-5-13(14)10-18/h3-9,11H,1-2H3.
What are the key properties of 2-(2-fluoro-4-propan-2-ylphenyl)benzonitrile?
2-(2-fluoro-4-propan-2-ylphenyl)benzonitrile has a molecular weight of 239.29 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-propan-2-ylphenyl)benzonitrile is sourced from PubChem (CID 58431362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).